(1S)-1-[(5aR,7aR,9R,11aS,11bS,12R,13aR)-1,2,3,4,7a,8,9,10,11,11a,12,13-Dodecahydro-9,12-dihydroxy-2,11a-dimethyl-7H-9,11b-epoxy-13a,5a-propenophenanthro[2,1-f][1,4]oxazepin-14-yl]ethyl 2-ethyl-4-methyl-1H-pyrrole-3-carboxylate

CAS Registry Number®

23509-17-3

CAS Name

(1S)-1-[(5aR,7aR,9R,11aS,11bS,12R,13aR)-1,2,3,4,7a,8,9,10,11,11a,12,13-Dodecahydro-9,12-dihydroxy-2,11a-dimethyl-7H-9,11b-epoxy-13a,5a-propenophenanthro[2,1-f][1,4]oxazepin-14-yl]ethyl 2-ethyl-4-methyl-1H-pyrrole-3-carboxylate

Molecular Formula

C32H44N2O6

Molecular Mass

552.70

Cite this Page

(1S)-1-[(5aR,7aR,9R,11aS,11bS,12R,13aR)-1,2,3,4,7a,8,9,10,11,11a,12,13-Dodecahydro-9,12-dihydroxy-2,11a-dimethyl-7H-9,11b-epoxy-13a,5a-propenophenanthro[2,1-f][1,4]oxazepin-14-yl]ethyl 2-ethyl-4-methyl-1H-pyrrole-3-carboxylate.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=23509-17-3 (retrieved 2025-01-03) (CAS RN: 23509-17-3).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C32H44N2O6/c1-6-23-26(19(2)17-33-23)27(36)39-20(3)22-9-10-31-24-8-7-21-15-30(37)12-11-28(21,4)32(24,40-30)25(35)16-29(22,31)18-34(5)13-14-38-31/h8-9,17,20-21,25,33,35,37H,6-7,10-16,18H2,1-5H3/t20-,21+,25+,28-,29-,30+,31-,32-/m0/s1

InChIKey

InChIKey=PRSLQQJCHZFAHB-PZCWOAKJSA-N

SMILES

C[C@@]12[C@]34C([C@]56[C@](C[C@H]3O)(C([C@@H](OC(=O)C7=C(CC)NC=C7C)C)=CC5)CN(C)CCO6)=CC[C@@]1(C[C@](O)(O4)CC2)[H]

Canonical SMILES

O=C(OC(C1=CCC23OCCN(C)CC13CC(O)C45OC6(O)CCC5(C)C(CC=C24)C6)C)C=7C(=CNC7CC)C

Other Names for this Substance

  • 1H-Pyrrole-3-carboxylic acid, 2-ethyl-4-methyl-, (1S)-1-[(5aR,7aR,9R,11aS,11bS,12R,13aR)-1,2,3,4,7a,8,9,10,11,11a,12,13-dodecahydro-9,12-dihydroxy-2,11a-dimethyl-7H-9,11b-epoxy-13a,5a-propenophenanthro[2,1-f][1,4]oxazepin-14-yl]ethyl ester
  • Homobatrachotoxin
  • Batrachotoxinin A, 20-(2-ethyl-4-methyl-1H-pyrrole-3-carboxylate)
  • (1S)-1-[(5aR,7aR,9R,11aS,11bS,12R,13aR)-1,2,3,4,7a,8,9,10,11,11a,12,13-Dodecahydro-9,12-dihydroxy-2,11a-dimethyl-7H-9,11b-epoxy-13a,5a-propenophenanthro[2,1-f][1,4]oxazepin-14-yl]ethyl 2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
  • Batrachotoxinin A 20α-(2-ethyl-4-methylpyrrole-3-carboxylate)

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Deleted or Replaced CAS Registry Numbers

73261-67-3

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